ISSN:
1434-6079
Keywords:
36.40. + d
;
31.20.Sy
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Structure and electronic properties of recently discovered Ti8C12 molecule are studied using the discrete variational method within the framework of local density approximation. The geometry of this novel cluster is optimized to be a distorted dodecahedron by varing the bond lengths of Ti-C and C-C while maintaining theT h symmetry, and the electronic states and the chemical bonding are discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01436544
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